Mrv0541 02231220362D          

 23 23  0  0  0  0            999 V2000
   18.2035  -11.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3470   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9180   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0601  -10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0601  -10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7745   -9.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7745  -11.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6475   -9.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2350  -10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4891  -10.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4891  -10.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7745   -8.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   -9.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4891   -8.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4891   -7.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7745   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   -7.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   -6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9180   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9180   -5.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2035   -4.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325   -4.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006285

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

> <INCHI_KEY>
GGCUJPCCTQNTJF-FRCNGJHJSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.618376317410906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.347084349666667

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.890319822937116

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9966477450750295

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7513938153020066

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxo-retinoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006285

> <GENERIC_NAME>
4-oxo-Retinoic acid

> <SYNONYMS>
4-keto-Retinoate; 4-keto-Retinoic acid; 4-Ketoretinoate; 4-Ketoretinoic acid; 4-Oxo-all-trans-retinoate; 4-Oxo-all-trans-retinoic acid; 4-Oxoretinoate; 4-Oxoretinoic acid; 4-Oxotretinoin; all-trans-4-Oxoretinoate; all-trans-4-Oxoretinoic acid; Ro 11-4824; Ro 12-4824

$$$$